2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H28N2O2 — CID 115565161

IUPAC2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCCCCCCCN1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-8-11-17-13-15(19)18-12-9-7-10-14(18)16(17)20/h14H,2-13H2,1H3
InChIKeyAHRNCXORNIZONN-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.57
Rot. Bonds7

About 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 115565161) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID115565161
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCCCCCCCCN1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-8-11-17-13-15(19)18-12-9-7-10-14(18)16(17)20/h14H,2-13H2,1H3
InChIKeyAHRNCXORNIZONN-UHFFFAOYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
2-[4-(propylamino)pentyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79926386
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-[3-(tert-butylamino)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79940209
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
CID 115825026
4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
CID 79941307
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 10503368
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034

Frequently Asked Questions

What is the IUPAC name of 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 115565161) is 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is CCCCCCCCN1CC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is AHRNCXORNIZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-2-3-4-5-6-8-11-17-13-15(19)18-12-9-7-10-14(18)16(17)20/h14H,2-13H2,1H3.
What are the key properties of 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 280.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 115565161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).